EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LDZ2K3Y3H4
EPA CompTox	DTXSID10942503

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LDZ2K3Y3H4

EPA CompTox

DTXSID10942503


InChI Key	LKGVVQTVNFFWAT-UHFFFAOYSA-N
Smiles	O=C(OCC)C(=CC)P(=O)(OCC)OCC
InChI	InChI=1/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3

InChI Key

LKGVVQTVNFFWAT-UHFFFAOYSA-N

Smiles

O=C(OCC)C(=CC)P(=O)(OCC)OCC

InChI

InChI=1/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3

Property Name	Value
Molecular Formula	C10H19O5P
Molecular Weight	250.1
AlogP	2.72
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	61.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H19O5P

Molecular Weight

250.1

AlogP

2.72

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

61.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	20345-62-4
NORMAN SUSDAT
FDA SRS	LDZ2K3Y3H4
PubChem	89321

Resources

Reference

CAS NUMBER

20345-62-4

NORMAN SUSDAT

FDA SRS

LDZ2K3Y3H4

PubChem

89321

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHYL 2-(DIETHOXYPHOSPHINYL)BUT-2-ENOATE

Structure

Physicochemical Descriptors

Cross References